(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol

C29H40O4 — CID 71455498

IUPAC(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
SMILESC=C(c1ccccc1)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OO1
InChIInChI=1S/C29H40O4/c1-19(20-7-5-4-6-8-20)25-18-31-29(33-32-25)16-15-27(2)21(17-29)9-10-22-23-11-12-26(30)28(23,3)14-13-24(22)27/h4-8,21-26,30H,1,9-18H2,2-3H3/t21-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyZBGUXRMNDNGNTP-VVFLQCGGSA-N
MW452.64 g/mol
LogP6.15
Rot. Bonds2

About (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol

(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol (PubChem CID 71455498) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol.

Molecular Properties

Compound Name(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
PubChem CID71455498
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
SMILESC=C(c1ccccc1)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OO1
InChIInChI=1S/C29H40O4/c1-19(20-7-5-4-6-8-20)25-18-31-29(33-32-25)16-15-27(2)21(17-29)9-10-22-23-11-12-26(30)28(23,3)14-13-24(22)27/h4-8,21-26,30H,1,9-18H2,2-3H3/t21-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyZBGUXRMNDNGNTP-VVFLQCGGSA-N
XLogP6.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The IUPAC name of (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol (CID 71455498) is (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol.
What is the SMILES notation for (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The canonical SMILES for (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol is C=C(c1ccccc1)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OO1.
What is the InChIKey of (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The InChIKey is ZBGUXRMNDNGNTP-VVFLQCGGSA-N. The full InChI is InChI=1S/C29H40O4/c1-19(20-7-5-4-6-8-20)25-18-31-29(33-32-25)16-15-27(2)21(17-29)9-10-22-23-11-12-26(30)28(23,3)14-13-24(22)27/h4-8,21-26,30H,1,9-18H2,2-3H3/t21-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol has a molecular weight of 452.64 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-6'-(1-phenylethenyl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol is sourced from PubChem (CID 71455498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).